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18 Commits

Author SHA1 Message Date
Lukas Krupcik
0a254b2d4f new file: o/OVITO/OVITO-3.11.0-gompi-2022b-basic.eb 2024-11-06 13:33:55 +01:00
Lukas Krupcik
663987ef3b modified: o/OVITO/OVITO-3.9.2-gompi-2022b-basic.eb 
modified:   o/OpenMPI/OpenMPI-4.1.4-GCC-11.3.0.eb
	new file:   o/OpenMPI/OpenMPI-4.1.5-GCC-12.3.0.eb
	new file:   q/Qt6/Qt6-6.6.0-GCCcore-12.2.0.eb
 2023-11-03 11:15:13 +01:00
Lukas Krupcik
cef77e125f new file: a/ANSYS/ANSYS-2022R1-intel-2020b-alamerini.eb 
new file:   a/AOCC/AOCC-4.1.0-GCCcore-12.2.0.eb
	new file:   a/AOCL/AOCL-4.1.0-CCcore-12.2.0.eb
	new file:   a/Amber/Amber-22.4-foss-2022a-AmberTools-23-CUDA-11.7.0.eb
	new file:   c/Clang/Clang-17.0.2-GCCcore-12.2.0-CUDA-12.2.0.eb
	new file:   c/Clang/Clang-17.0.2-GCCcore-12.2.0.eb
	new file:   g/GROMACS/GROMACS-2023-foss-2022a-CUDA-12.0.0-PLUMED-2.9.0.eb
	new file:   g/GROMACS/GROMACS-2023.3-foss-2022a-CUDA-12.0.0-v2.eb
	new file:   l/LAMMPS/LAMMPS-15Jun2023-foss-2022a-kokkos-sm80.eb
	new file:   l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos-sm80.eb
	new file:   l/LAMMPS/LAMMPS-2Aug2023-foss-2022a-kokkos.eb
	new file:   l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-CUDA-12.2.0-kokkos.eb
	new file:   l/LAMMPS/LAMMPS-2Aug2023_update1-foss-2021b-kokkos.eb
	new file:   m/MATLAB/MATLAB-2023b.eb
	new file:   n/NCCL/NCCL-2.18.3-GCCcore-11.3.0-CUDA-12.2.0.eb
	new file:   o/OVITO/OVITO-3.9.2-gompi-2022a-basic.eb
	new file:   o/OVITO/OVITO-3.9.2-gompi-2022b-basic.eb
	new file:   o/OpenMolcas/OpenMolcas-23.06-intel-2022a-noGA.eb
	modified:   o/OpenMolcas/OpenMolcas-23.06-intel-2022a.eb
	new file:   p/PLUMED/PLUMED-2.9.0-foss-2022a.eb
	new file:   q/Qt6/Qt6-6.5.3-GCCcore-12.2.0.eb
	new file:   "q/Qt6/\\"
	new file:   u/UCX-CUDA/UCX-CUDA-1.14.1-GCCcore-11.3.0-CUDA-12.2.0.eb
 2023-10-30 11:35:42 +01:00
Lukas Krupcik
21aadb6bd4 new file: a/ANSYS/ANSYS-2023R1-intel-2022a-alamerini.eb 
new file:   a/arpack-ng/arpack-ng-3.8.0-intel-2022a.eb
	new file:   c/Code_Aster/Code_Aster-14.6-Python-3.11.3-GCC-12.3.0.eb
	new file:   d/DFTB+/DFTB+-23.1-intel-2022a.eb
	new file:   d/dftd3-lib/dftd3-lib-0.10-GCC-11.3.0.eb
	new file:   d/dftd3-lib/dftd3-lib-0.9.2-GCC-11.3.0.eb
	new file:   d/dftd3-lib/dftd3-lib-0.9.2-GCC-12.2.0.eb
	new file:   e/ELPA/ELPA-2022.05.001-intel-2022b.eb
	new file:   e/ELSI/ELSI-2.9.1-intel-2022a.eb
	new file:   h/HDF5/HDF5-1.10.3-foss-2022b.eb
	new file:   h/HDF5/HDF5-1.10.3.patch
	new file:   m/MEDCoupling/MEDCOUPLING-9.10.0-foss-2022b.eb
	new file:   m/medfile/medfile-4.1.1-foss-2021b.eb
	new file:   m/medfile/medfile-4.1.1-foss-2022b.eb
	new file:   o/ORCA/ORCA-5.0.3-foss-2022a.eb
	new file:   o/ORCA/ORCA-5.0.3-foss-2022b.eb
	new file:   o/OVITO/OVITO-3.9.2-GCCcore-12.2.0-pro.eb
	new file:   o/OpenMPI/OpenMPI-4.1.0-GCC-10.2.0.eb
	new file:   p/Python/Python-3.11.3-GCCcore-12.3.0-test.eb
	new file:   p/Python/Python-3.8.6-GCCcore-10.2.0-alpha.eb
	new file:   p/Python/Python-3.8.6-GCCcore-9.3.0-alpha.eb
	new file:   s/SALOME_CONFIGURATION/SALOME_CONFIGURATION-9.10.0.eb
	new file:   t/tblite/tblite-0.3.0-intel-2022a.eb
	new file:   t/tblite/tblite-0.3.0-intel-2022b.eb
	new file:   x/XZ/XZ-5.4.2-GCCcore-12.3.0.eb
 2023-09-14 09:04:23 +02:00
easybuild
dd2b99aede modified: o/OVITO/OVITO-3.7.11-GCCcore-11.3.0-pro.eb 2022-11-10 20:29:09 +01:00
easybuild
41fa6f2135 modified: o/OVITO/OVITO-3.7.11-GCCcore-11.3.0-pro.eb 2022-11-10 20:27:20 +01:00
easybuild
5c44c32106 new file: a/ANSYS/ANSYS-22.2-intel-2020b.eb 
new file:   f/FFTW/FFTW-3.3.10-gompi-2021b-amd.eb
	new file:   h/HyperQueue/HyperQueue-0.13.0.eb
	new file:   o/OVITO/OVITO-3.7.11-GCCcore-11.3.0-pro.eb
	new file:   t/Tensorflow/TensorFlow-2.10.0-fosscuda-2020b.eb
	new file:   v/VASP/VASP-6.3.2-foss-2021b.eb
	new file:   w/Wannier90/Wannier90-3.1.0-foss-2021b-serial.eb
	deleted:    v/VASP/VASP-6.3.1-foss-2022a.eb
 2022-11-10 15:50:45 +01:00
Lukáš Krupčík
b2d970f9b9 Merge branch 'dwivepr1-master-patch-74467' into 'master' 
Update OVITO-pro3.5.2.eb

See merge request sccs/easyconfigs-it4i!30
 2021-12-16 10:44:28 +01:00
Lukáš Krupčík
68f92ab92d Merge branch 'dwivepr1-master-patch-39427' into 'master' 
Add a new OVITO file, with a more robust analysis for Molecular Dynamics. I...

See merge request sccs/easyconfigs-it4i!31
 2021-12-16 10:44:17 +01:00
Lukas Krupcik
8a102f717f modified: o/OVITO/OVITO-3.5.4-GCC-10.2.0-pro.eb 2021-10-22 09:58:26 +02:00
Lukas Krupcik
f8a410a714 deleted: o/OVITO/OVITO-3.5.1-GCC-10.2.0-pro.eb 2021-10-20 10:38:07 +02:00
Lukas Krupcik
0ccddc88f8 new file: o/OVITO/OVITO-3.5.1-GCC-10.2.0-pro.eb 
new file:   o/OVITO/OVITO-3.5.4-GCC-10.2.0-pro.eb
 2021-10-20 10:33:21 +02:00
Prashant Dwivedi
9052a05add Add a new OVITO file, with a more robust analysis for Molecular Dynamics. I request to add as I brought a licence to use the pro version. Thank you 2021-06-13 12:45:30 +00:00
Prashant Dwivedi
eb4cfe955e Update OVITO-pro3.5.2.eb 2021-05-28 11:11:33 +00:00
Lukáš Krupčík
f16a80d82f new file: o/OVITO/OVITO-3.2.1-basic.eb 2020-10-06 15:36:49 +02:00
Lukáš Krupčík
852d8b9650 modified: c/CheMPS2/CheMPS2-1.8.9-intel-2020a.eb 
new file:   g/GlobalArrays/GlobalArrays-5.7.2-intel-2020a.eb
	modified:   h/HDF5/HDF5-1.10.6-intel-2020a.eb
	new file:   h/h5py/h5py-2.9.0-Py-2.7.eb
	new file:   m/mpi4py/mpi4py-3.0.1-intel-2020a-Py-2.7.eb
	modified:   o/OVITO/OVITO-3.0.0.628.eb
	modified:   o/OVITO/OVITO-3.0.0.794-basic.eb
 2020-05-25 09:33:04 +02:00
Lukáš Krupčík
e8edf1a12c modified: archive/g/GROMACS/GROMACS-5.1.2-foss-2015g-hybrid-single-CUDA-7.5-PLUMED.eb 
modified:   archive/g/GROMACS/GROMACS-5.1.2-foss-2016a-hybrid-single-CUDA-7.5-PLUMED-2.3b.eb
	modified:   archive/g/GROMACS/GROMACS-5.1.2-intel-2015b-hybrid-single-CUDA-7.5-PLUMED-2.2.1.eb
	modified:   archive/g/GROMACS/GROMACS-5.1.2-intel-2015b-hybrid-single-cuda.eb
	modified:   archive/g/GROMACS/GROMACS-5.1.2-intel-2016a-hybrid-single-cuda.eb
	modified:   archive/p/PLUMED/PLUMED-2.3.0-foss-2016a.eb
	modified:   e/EasyBuild/EasyBuild-4.1.0.eb
	modified:   g/GROMACS/GROMACS-5.1.4-foss-2017a-hybrid-single-PLUMED.eb
	modified:   l/libmatheval/libmatheval-1.1.8-foss-2017a.eb
	new file:   o/OVITO/OVITO-3.0.0.628.eb
	new file:   o/OVITO/OVITO-3.0.0.794-basic.eb
	modified:   o/OpenMPI/OpenMPI-2.0.1-iccifort-2017.1.132-GCC-5.4.0-2.26.eb
	modified:   o/OpenMPI/OpenMPI-2.0.1.eb
	modified:   p/PSBLAS/PSBLAS-ext-1.0-4.eb
	modified:   p/Py/Py-2.7.old.eb
	modified:   p/pscom/pscom-5.0.48-1.eb
	modified:   s/spGPU/spGPU-master.eb
	deleted:    o/OVITO/OVITO-3.0.0.eb
 2020-05-19 09:52:32 +02:00
Lukáš Krupčík
387197e8d3 new file: m/MUMPS/MUMPS-5.3.1-intel-2018a-parmetis.eb 
new file:   m/MUMPS/MUMPS-5.3.1-intel-2020a-parmetis.eb
	new file:   o/OVITO/OVITO-3.0.0.eb
	new file:   p/ParMETIS/ParMETIS-4.0.3-intel-2018a.eb
	new file:   p/ParMETIS/ParMETIS-4.0.3-intel-2020a.eb
	new file:   s/Scalasca/Scalasca-2.5-intel-2020a.eb
 2020-05-15 12:41:22 +02:00